7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

C24H34N6O2 — CID 178100261

IUPAC7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21
InChIInChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27)
InChIKeyLLLIXYBKMIQJHL-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.35
Rot. Bonds11

About 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (PubChem CID 178100261) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.

Molecular Properties

Compound Name7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
PubChem CID178100261
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21
InChIInChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27)
InChIKeyLLLIXYBKMIQJHL-UHFFFAOYSA-N
XLogP3.35
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178099985
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
9-[(4-bromophenyl)methyl]-2-(ethylamino)-7-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]purin-8-one
CID 178100186
8-phenyl-2-(3-piperidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 69378325
3-butyl-6-hydrazinyl-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 14100173
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381
2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100096
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
5-ethyl-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 177158499
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788

Frequently Asked Questions

What is the IUPAC name of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The IUPAC name of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (CID 178100261) is 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.
What is the SMILES notation for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The canonical SMILES for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is CCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21.
What is the InChIKey of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The InChIKey is LLLIXYBKMIQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27).
What are the key properties of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one has a molecular weight of 438.58 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is sourced from PubChem (CID 178100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).